[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate

C19H10N2O7 — CID 3970066

IUPAC[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccco1
InChIInChI=1S/C19H10N2O7/c22-17-11-5-3-7-13(21(25)26)16(11)18(23)20(17)12-6-1-2-8-14(12)28-19(24)15-9-4-10-27-15/h1-10H
InChIKeyXPNHPMPNTQBMIV-UHFFFAOYSA-N
MW378.30 g/mol
LogP3.21
Rot. Bonds4

About [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate

[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate (PubChem CID 3970066) has the molecular formula C19H10N2O7 and a molecular weight of 378.30 g/mol. Its IUPAC name is [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate
PubChem CID3970066
Molecular FormulaC19H10N2O7
Molecular Weight378.30 g/mol
Exact Mass378.05
IUPAC Name[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccco1
InChIInChI=1S/C19H10N2O7/c22-17-11-5-3-7-13(21(25)26)16(11)18(23)20(17)12-6-1-2-8-14(12)28-19(24)15-9-4-10-27-15/h1-10H
InChIKeyXPNHPMPNTQBMIV-UHFFFAOYSA-N
XLogP3.21
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
CID 67646458
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
[(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126189268
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19646158
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
CID 5142305
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126183842
2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
CID 765164
2-dibenzofuran-3-yl-4-nitroisoindole-1,3-dione
CID 2317120
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646149
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
[2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] furan-2-carboxylate
CID 124715033

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate?
The IUPAC name of [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate (CID 3970066) is [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate?
The canonical SMILES for [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate is O=C(Oc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccco1.
What is the InChIKey of [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate?
The InChIKey is XPNHPMPNTQBMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O7/c22-17-11-5-3-7-13(21(25)26)16(11)18(23)20(17)12-6-1-2-8-14(12)28-19(24)15-9-4-10-27-15/h1-10H.
What are the key properties of [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate?
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate has a molecular weight of 378.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate is sourced from PubChem (CID 3970066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).